methyl 4-[3-(carbamothioylamino)phenoxy]benzoate

C15H14N2O3S — CID 169359574

IUPACmethyl 4-[3-(carbamothioylamino)phenoxy]benzoate
SMILESCOC(=O)c1ccc(Oc2cccc(NC(N)=S)c2)cc1
InChIInChI=1S/C15H14N2O3S/c1-19-14(18)10-5-7-12(8-6-10)20-13-4-2-3-11(9-13)17-15(16)21/h2-9H,1H3,(H3,16,17,21)
InChIKeyBSOGUSMODCSHIO-UHFFFAOYSA-N
MW302.36 g/mol
LogP2.92
Rot. Bonds4

About methyl 4-[3-(carbamothioylamino)phenoxy]benzoate

methyl 4-[3-(carbamothioylamino)phenoxy]benzoate (PubChem CID 169359574) has the molecular formula C15H14N2O3S and a molecular weight of 302.36 g/mol. Its IUPAC name is methyl 4-[3-(carbamothioylamino)phenoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-(carbamothioylamino)phenoxy]benzoate
PubChem CID169359574
Molecular FormulaC15H14N2O3S
Molecular Weight302.36 g/mol
Exact Mass302.07
IUPAC Namemethyl 4-[3-(carbamothioylamino)phenoxy]benzoate
SMILESCOC(=O)c1ccc(Oc2cccc(NC(N)=S)c2)cc1
InChIInChI=1S/C15H14N2O3S/c1-19-14(18)10-5-7-12(8-6-10)20-13-4-2-3-11(9-13)17-15(16)21/h2-9H,1H3,(H3,16,17,21)
InChIKeyBSOGUSMODCSHIO-UHFFFAOYSA-N
XLogP2.92
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[4-(3-methoxyphenoxy)phenyl]thiourea
CID 169356411
methyl 4-[[2-oxo-2-(4-phenoxyanilino)acetyl]amino]benzoate
CID 44999634
4-O-[2-(3-methoxyanilino)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7296644
[3-(difluoromethoxy)phenyl]thiourea
CID 51000160
methyl 4-[4-(4-methoxyphenoxy)phenoxy]benzoate
CID 10315855
(4-methoxycarbonylphenyl) 4-phenoxybenzoate
CID 2677999
methyl 3-(carbamoylamino)benzoate
CID 2822841
propan-2-yl 3-(carbamothioylamino)benzoate
CID 82030676
4-methyl-N-(3-phenoxyphenyl)benzamide
CID 59304535
ethyl 4-[(3-methoxyphenyl)carbamothioylamino]benzoate
CID 976671
methyl 1-(2-hydroxyethyl)-4-[3-(4-methoxycarbonylphenoxy)anilino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168562360
methyl 4-[4-(4-hydroxyphenoxy)phenoxy]benzoate
CID 10314933

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(carbamothioylamino)phenoxy]benzoate?
The IUPAC name of methyl 4-[3-(carbamothioylamino)phenoxy]benzoate (CID 169359574) is methyl 4-[3-(carbamothioylamino)phenoxy]benzoate.
What is the SMILES notation for methyl 4-[3-(carbamothioylamino)phenoxy]benzoate?
The canonical SMILES for methyl 4-[3-(carbamothioylamino)phenoxy]benzoate is COC(=O)c1ccc(Oc2cccc(NC(N)=S)c2)cc1.
What is the InChIKey of methyl 4-[3-(carbamothioylamino)phenoxy]benzoate?
The InChIKey is BSOGUSMODCSHIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O3S/c1-19-14(18)10-5-7-12(8-6-10)20-13-4-2-3-11(9-13)17-15(16)21/h2-9H,1H3,(H3,16,17,21).
What are the key properties of methyl 4-[3-(carbamothioylamino)phenoxy]benzoate?
methyl 4-[3-(carbamothioylamino)phenoxy]benzoate has a molecular weight of 302.36 g/mol, XLogP of 2.92, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(carbamothioylamino)phenoxy]benzoate is sourced from PubChem (CID 169359574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).